RSS workflow

This section provides tutorials for the random structure searching (RSS) workflow.

• Brief overview
  • Features
• Input YAML configuration file
  • General parameters
  • Buildcell parameters
  • Sampling parameters
  • DFT labelling parameters
  • Data preprocessing parameters
  • MLIP parameters
  • RSS Exploration Parameters
• Quick start
  • Running the workflow with a RSSConfig object
  • Running the workflow with direct parameter specification
  • Building RSS models with various ML potentials
  • Resuming workflow from point of interruption
  • Expanding pre-existing dataset and refining MLIPs
    • Use case 1: combining an existing dataset with RSS to train a new MLIP
    • Use case 2: kicking off RSS using an existing MLIP and merging data for refinement
    • Use case 3: generating the whole RSS data from scratch and merging later
• Examples
  • SiO₂